2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

C22H26N4O2 — CID 135899486

IUPAC2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc(O)c(-c2cc3cc(/C(N)=N/C(C)C)ccc3o2)c1
InChIInChI=1S/C22H26N4O2/c1-12(2)25-21(23)14-6-8-19-16(9-14)11-20(28-19)17-10-15(5-7-18(17)27)22(24)26-13(3)4/h5-13,27H,1-4H3,(H2,23,25)(H2,24,26)
InChIKeyDWUARDLAJYBUQZ-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.03
Rot. Bonds5

About 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (PubChem CID 135899486) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
PubChem CID135899486
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc(O)c(-c2cc3cc(/C(N)=N/C(C)C)ccc3o2)c1
InChIInChI=1S/C22H26N4O2/c1-12(2)25-21(23)14-6-8-19-16(9-14)11-20(28-19)17-10-15(5-7-18(17)27)22(24)26-13(3)4/h5-13,27H,1-4H3,(H2,23,25)(H2,24,26)
InChIKeyDWUARDLAJYBUQZ-UHFFFAOYSA-N
XLogP4.03
TPSA110.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (CID 135899486) is 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc(O)c(-c2cc3cc(/C(N)=N/C(C)C)ccc3o2)c1.
What is the InChIKey of 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The InChIKey is DWUARDLAJYBUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-12(2)25-21(23)14-6-8-19-16(9-14)11-20(28-19)17-10-15(5-7-18(17)27)22(24)26-13(3)4/h5-13,27H,1-4H3,(H2,23,25)(H2,24,26).
What are the key properties of 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide has a molecular weight of 378.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 135899486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).